(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide

C28H36N4O4 — CID 15045296

IUPAC(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide
SMILESCOc1cc(CCN(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H36N4O4/c1-31(17-13-23-19-25(34-2)28(36-4)26(20-23)35-3)16-6-14-30-27(33)8-5-7-22-9-11-24(12-10-22)32-18-15-29-21-32/h5,7,9-12,15,18-21H,6,8,13-14,16-17H2,1-4H3,(H,30,33)/b7-5+
InChIKeyIIKYLJQCRAGBCE-FNORWQNLSA-N
MW492.62 g/mol
LogP3.98
Rot. Bonds14

About (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide

(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide (PubChem CID 15045296) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide.

Molecular Properties

Compound Name(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide
PubChem CID15045296
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide
SMILESCOc1cc(CCN(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H36N4O4/c1-31(17-13-23-19-25(34-2)28(36-4)26(20-23)35-3)16-6-14-30-27(33)8-5-7-22-9-11-24(12-10-22)32-18-15-29-21-32/h5,7,9-12,15,18-21H,6,8,13-14,16-17H2,1-4H3,(H,30,33)/b7-5+
InChIKeyIIKYLJQCRAGBCE-FNORWQNLSA-N
XLogP3.98
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide?
The IUPAC name of (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide (CID 15045296) is (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide.
What is the SMILES notation for (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide?
The canonical SMILES for (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide is COc1cc(CCN(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide?
The InChIKey is IIKYLJQCRAGBCE-FNORWQNLSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-31(17-13-23-19-25(34-2)28(36-4)26(20-23)35-3)16-6-14-30-27(33)8-5-7-22-9-11-24(12-10-22)32-18-15-29-21-32/h5,7,9-12,15,18-21H,6,8,13-14,16-17H2,1-4H3,(H,30,33)/b7-5+.
What are the key properties of (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide?
(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide has a molecular weight of 492.62 g/mol, XLogP of 3.98, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide is sourced from PubChem (CID 15045296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).